1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene

C11H15F3O — CID 143994937

IUPAC1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC(C)(C)C1=CC=C(OC(F)(F)F)CC1
InChIInChI=1S/C11H15F3O/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14/h4,6H,5,7H2,1-3H3
InChIKeyIOMQNZKIYSMXGL-UHFFFAOYSA-N
MW220.23 g/mol
LogP4.17
Rot. Bonds1

About 1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene

1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 143994937) has the molecular formula C11H15F3O and a molecular weight of 220.23 g/mol. Its IUPAC name is 1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID143994937
Molecular FormulaC11H15F3O
Molecular Weight220.23 g/mol
Exact Mass220.11
IUPAC Name1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCC(C)(C)C1=CC=C(OC(F)(F)F)CC1
InChIInChI=1S/C11H15F3O/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14/h4,6H,5,7H2,1-3H3
InChIKeyIOMQNZKIYSMXGL-UHFFFAOYSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-Difluoro-1-methoxy-5-methyl-4-propan-2-ylcyclohexa-1,3-diene
CID 71073041
1-Methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 89192273
1-Propan-2-yl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 91084115
1-(4-Fluorohexa-2,4-dien-3-yl)-5-methyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 123396471
1-Propan-2-yl-4-(5,5,5-trifluoropentoxy)cyclohexa-1,3-diene
CID 129166826
1-Ethyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 129209213
2-Fluoro-1-methoxy-4-propan-2-ylcyclohexa-1,3-diene
CID 130224384
5-Fluoro-1,5-dimethyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 132044460
1-(Difluoromethoxy)-4-ethylcyclohexa-1,3-diene
CID 142123447
1,5-Dimethyl-4-(trifluoromethoxy)cyclohexa-1,3-diene
CID 142222480
4-Tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene
CID 142506733
1-Ethyl-4-methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 142915993

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene (CID 143994937) is 1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene is CC(C)(C)C1=CC=C(OC(F)(F)F)CC1.
What is the InChIKey of 1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is IOMQNZKIYSMXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O/c1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14/h4,6H,5,7H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene?
1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 220.23 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 143994937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).